Thank you.. That’s helpful (I guess).
So can you suggest where I should look? Open Babel? I guess I could use C++, although it’s a lot less convenient. Regards David M Bennett FACS _____ Polygamo – Programming Languages and Players for Games and Puzzles -- http://www.polyomino.com <http://www.polyomino.com/> From: John Mayfield <john.wilkinson...@gmail.com> Sent: Monday, 25 July 2022 8:31 PM To: dpoly <da...@polyomino.com>; cdkuser <Cdk-user@lists.sourceforge.net> Subject: Re: [Cdk-user] SMILES with @@ to 3D layout My view is this is currently beyond CDK's capabilities and that part needs a rewrite/not fit for purpose. Like it sort of works but as you see it's a bit half baked. John On Mon, 25 Jul 2022 at 08:23, dpoly <da...@polyomino.com <mailto:da...@polyomino.com> > wrote: My goal is to create 3D depictions of small organic molecules, monomers and polymers, such as sugars, amino acids, polypeptides and the like. Stereo chemistry is important. I can use SMILES strings to create a molecular structure and 2D layout (StructureDiagramGenerator) just fine. 3D (ModelBuilder3D) not so much. ModelBuilder3D has a note saying that stereochemistry is a “standing problem”. Am I on the right track and just need to persevere, or should I look elsewhere? Any hints? Regards David M Bennett FACS _____ Polygamo – Programming Languages and Players for Games and Puzzles -- http://www.polyomino.com <http://www.polyomino.com/> _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net <mailto:Cdk-user@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/cdk-user
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